2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid

C10H19NO4S — CID 107846497

IUPAC2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCCCCO
InChIInChI=1S/C10H19NO4S/c12-6-4-2-1-3-5-11-9(13)7-16-8-10(14)15/h12H,1-8H2,(H,11,13)(H,14,15)
InChIKeyRIKBXXNNQCHLPJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.47
Rot. Bonds10

About 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 107846497) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID107846497
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCCCCO
InChIInChI=1S/C10H19NO4S/c12-6-4-2-1-3-5-11-9(13)7-16-8-10(14)15/h12H,1-8H2,(H,11,13)(H,14,15)
InChIKeyRIKBXXNNQCHLPJ-UHFFFAOYSA-N
XLogP0.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
4-(6-hydroxyhexylamino)-4-oxobutanoic acid
CID 82675255
N-(5-hydroxypentyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 107318984
2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427769
2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588449
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799
N-butyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127230
2-chloro-N-(8-hydroxyoctyl)acetamide;ethane
CID 142307280
4,4,4-trifluoro-N-(5-hydroxypentyl)butanamide
CID 107318831

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid (CID 107846497) is 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCCCCCO.
What is the InChIKey of 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RIKBXXNNQCHLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c12-6-4-2-1-3-5-11-9(13)7-16-8-10(14)15/h12H,1-8H2,(H,11,13)(H,14,15).
What are the key properties of 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 249.33 g/mol, XLogP of 0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 107846497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).